Prediction of new organo-noble gas compounds by ab initio quantum chemical calculations

Abstract

The existence of three new, linear organo-noble gas molecules, HArCCH, HKrCCKrH and HKrCCXeH, incorporating one or two noble gas atoms into the acetylene framework, is predicted by ab initio quantum chemical calculations using different methods and basis sets. Their optimized bond lengths, stability, nature of bonding and the role of correlation energy, preferred dissociation channel as well as propensity to attack by electrophiles have been reported. The bonding in HArCCH is different from that in the other molecules. For molecules containing two noble gas atoms, a 90º dihedral mode involving the atoms and the HCCH internuclear axis, is the preferred stereochemical approach. However, a noble gas atom could not be inserted into the biphenyl molecule as well as between two benzene molecules.